Vibrational Frequencies calculated at M06-2X/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
2237 |
2237 |
0.00 |
|
|
|
2 |
A1g |
926 |
926 |
0.00 |
|
|
|
3 |
A1g |
436 |
436 |
0.00 |
|
|
|
4 |
A1u |
120 |
120 |
0.00 |
|
|
|
5 |
A2u |
2227 |
2227 |
130.17 |
|
|
|
6 |
A2u |
843 |
843 |
585.27 |
|
|
|
7 |
Eg |
2233 |
2233 |
0.00 |
|
|
|
7 |
Eg |
2233 |
2233 |
0.00 |
|
|
|
8 |
Eg |
951 |
951 |
0.00 |
|
|
|
8 |
Eg |
951 |
951 |
0.00 |
|
|
|
9 |
Eg |
627 |
627 |
0.00 |
|
|
|
9 |
Eg |
627 |
627 |
0.00 |
|
|
|
10 |
Eu |
2241 |
2241 |
207.66 |
|
|
|
10 |
Eu |
2241 |
2241 |
209.73 |
|
|
|
11 |
Eu |
966 |
966 |
96.57 |
|
|
|
11 |
Eu |
966 |
966 |
96.49 |
|
|
|
12 |
Eu |
340 |
340 |
25.95 |
|
|
|
12 |
Eu |
340 |
340 |
26.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10752.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10752.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.171 |
|
|
|
2 |
Si |
0.171 |
|
|
|
3 |
H |
-0.057 |
|
|
|
4 |
H |
-0.057 |
|
|
|
5 |
H |
-0.057 |
|
|
|
6 |
H |
-0.057 |
|
|
|
7 |
H |
-0.057 |
|
|
|
8 |
H |
-0.057 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.327 |
0.000 |
0.000 |
y |
0.000 |
-31.327 |
0.000 |
z |
0.000 |
0.000 |
-32.311 |
|
Traceless |
| x | y | z |
x |
0.492 |
0.000 |
0.000 |
y |
0.000 |
0.492 |
0.000 |
z |
0.000 |
0.000 |
-0.985 |
|
Polar |
3z2-r2 | -1.969 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.194 |
0.000 |
0.000 |
y |
0.000 |
7.197 |
0.017 |
z |
0.000 |
0.017 |
9.525 |
<r2> (average value of r
2) Å
2
<r2> |
86.571 |
(<r2>)1/2 |
9.304 |